PHTHALIC ACID 1-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]ESTER 2-METHYL ESTER

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FYBRGVKIWJGZEZ-GMYGSIEDSA-N
Smiles COC(=O)c1ccccc1C(=O)O[C@@H]2[C@H]3COC(=O)[C@]3(Cl)[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25
InChI
InChI=1S/C31H27ClO11/c1-36-23-9-15(10-24(37-2)27(23)38-3)25-18-11-21-22(42-14-41-21)12-19(18)26(20-13-40-30(35)31(20,25)32)43-29(34)17-8-6-5-7-16(17)28(33)39-4/h5-12,20,25-26H,13-14H2,1-4H3/t20-,25-,26+,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H27ClO11
Molecular Weight 610.99
AlogP 4.64
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 125.05
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 43.0
Assay Description Organism Bioactivity Reference
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as induction of molting to abnormal pupae at 1 mg/ml treated for 3 secs before larval infestation on corn leaves by leaf-dipping method Mythimna separata None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as inhibition of adult emergence at 1 mg/ml treated for 3 secs before larval infestation on corn leaves by leaf-dipping method Mythimna separata None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as inhibition of larval pupation at 1 mg/ml treated for 3 secs before larval infestation on corn leaves by leaf-dipping method Mythimna separata None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as induction of loss of body liquid at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 48 hr by leaf-dipping method Mythimna separata None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as induction of larval immobility at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 48 hr by leaf-dipping method Mythimna separata None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as reduction in larval movement at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 24 hr by leaf-dipping method Mythimna separata None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as corrected mortality rate at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 33 days by leaf-dipping method Mythimna separata 53.5 %
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as corrected mortality rate at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 20 days by leaf-dipping method Mythimna separata 31.0 %
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as corrected mortality rate at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 10 days by leaf-dipping method Mythimna separata 16.6 %

Cross References

Resources Reference
ChEMBL CHEMBL2251931
PubChem 76326358
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